1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C16H24IN5OS — CID 111986260

IUPAC1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C16H23N5OS.HI/c1-4-17-16(19-11-15-20-13(3)22-21-15)18-10-12(2)23-14-8-6-5-7-9-14;/h5-9,12H,4,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyKBBOVZGBZFSOSX-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111986260) has the molecular formula C16H24IN5OS and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111986260
Molecular FormulaC16H24IN5OS
Molecular Weight461.37 g/mol
Exact Mass461.07
IUPAC Name1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C16H23N5OS.HI/c1-4-17-16(19-11-15-20-13(3)22-21-15)18-10-12(2)23-14-8-6-5-7-9-14;/h5-9,12H,4,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyKBBOVZGBZFSOSX-UHFFFAOYSA-N
XLogP3.23
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986870
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111602077
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109389420
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602310
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-3-(3-methylbutyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602340
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676886
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111602043

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111986260) is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is KBBOVZGBZFSOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS.HI/c1-4-17-16(19-11-15-20-13(3)22-21-15)18-10-12(2)23-14-8-6-5-7-9-14;/h5-9,12H,4,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 461.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111986260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).